5645-0001 Screening compound: 4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 4-bromobenzoate

5645-0001 Screening compound: 4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 4-bromobenzoate
5645-0001 Screening compound: 4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5645-0001
4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 4-bromobenzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5645-0001

Molecular Formula

C21H16BrNO4 (C21 H16 BrNO4)

Compound Name

4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 4-bromobenzoate

IUPAC name

91111-trimethyl-23-dioxo-1-azatricyclo[6.3.1.0^{412}]dodeca-468(12)9-tetraen-6-yl 4-bromobenzoate

SMILES

CC(C)(C=C(C)c1c2c(C3=O)cc(OC(c(cc4)ccc4Br)=O)c1)N2C3=O

InChI

InChI=1S/C21H16BrNO4/c1-11-10-21(2,3)23-17-15(11)8-14(9-16(17)18(24)19(23)25)27-20(26)12-4-6-13(22)7-5-12/h4-10H,1-3H3

InChI Key

DZNHUDOLPXBGHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.27

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.483

Distribution Coefficient, logD

4.483

Water Solubility, LogSw

-4.48

Polar Surface Area

50.217

Acid Dissociation Constant (pKa)

30.05

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5645-0001 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5645-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5645-0001?
Check Price and Availability of 5645-0001, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5645-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5645-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5645-0001
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5645-0001 available by request